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Package overview

chromatographR chromatographR-package
chromatographR: Chromatographic Data Analysis Toolkit

Analysis functions

reexports read_chroms
Read chromatograms
preprocess()
Preprocess time/wavelength data
correct_baseline()
Correct baseline along the time axis
crop_chroms()
Crop chromatograms
subtract_blanks()
Subtract blank chromatograms
correct_rt()
Retention time alignment via time warping
correct_rt_group()
Correct retention time with group-based warping
correct_peaks()
Correct peak positions according to a warping model
get_peaks()
Get peak list
match_peaks()
Match peaks across chromatograms
targeted_analysis
Targeted analysis
get_peaktable()
Convert peak lists into an aligned peak table
get_spectra()
Extract a spectrum from a chromatogram
attach_metadata()
Attach sample metadata to a peak_table
attach_ref_spectra()
Attach reference spectra to a peak_table object
normalize_data()
Normalize peak table or chromatograms
cluster_spectra()
Cluster spectra

Visualization functions

plot_all_spectra()
Plot all spectra for chosen peak
plot_baseline()
Plot an estimated baseline
plot_chrom_contour()
Plot a chromatogram as a contour plot
plot_chroms()
Plot traces from list of chromatograms
plot_chroms_heatmap()
Plot chromatograms as heatmap
plot_spectrum()
Plot spectrum from peak table
plot_spectrum_inset()
Plot a chromatogram or chromatograms with an inset UV spectrum
annotate_peaks()
Annotate peaks on a chromatogram
boxplot(<peak_table>)
Make boxplot from peak table
mirror_plot()
Make mirror plot from peak table
scan_chrom()
Plot spectra by clicking on the chromatogram
plot(<chrom_list>)
Plot a list of chromatograms
plot(<matched_peak_list>) plot(<matched_peak_list_set>)
Plot matched peak pairs
plot(<peak_list>)
Overlay fitted peak shapes on chromatograms
plot(<peak_table>)
Plot spectrum from peak table
plot(<ptw_list>)
Plot PTW alignments

Accessors

get_times()
Get retention times
get_lambdas()
Get lambdas
get_time_resolution()
Get time resolution
get_baseline()
Retrieve estimated baseline

Utility functions

combine_peaks()
Combine duplicate peaks
filter_peaks()
Filter peak lists
filter_peaktable()
Filter peak table
merge_peaks()
Merge split peaks
reshape_chroms()
Reshape chromatograms
reshape_peaktable()
Reshape peaktable
write_peaktable()
Export peak table

Background

baseline_estimators
Baseline estimators

Data structures

peak_table-class peak_table
Peak Table Object

Methods

print(<peak_table>)
Print peak table
print(<peak_list>)
Print peak list
print(<matched_peak_list>)
Print matched peak list
print(<matched_peak_list_set>)
Print a set of matched peak lists
summary(<peak_table>)
Summarize peak table
`[`(<peak_table>)
Subset peak table
`[`(<peak_list>)
Subset peak list
`[`(<matched_peak_list>)
Subset matched peak list
dim(<peak_table>)
Return dimensions of a peak_table object
head(<peak_table>) tail(<peak_table>)
Return first or last parts of a peak_table
row.names(<peak_table>)
Return row names from a peak_table object
subset(<peak_table>)
Subset peak table

Data objects

Sa
Raw goldenrod root chromatograms
Sa_pr
Preprocessed goldenrod root chromatograms
Sa_warp
Warped goldenrod root chromatograms
pk_tab
Goldenrod peak table